#------------------------------------------------------------------------------
#$Date: 2026-05-05 10:56:37 +0200 (Tue, 05 May 2026) $
#$Revision: 305780 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/64/1576463.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576463
loop_
_publ_author_name
'Radović, Aleksa'
'Healy, Maria C.'
'Datta, Arnadeep'
'Das, Deborshee'
'Cai, Likun'
'Diaz, Steven'
'Gogoi, Achyut Ranjan'
'Wolford, Nikki J.'
'Carpenter, Stephanie H.'
'Brenessel, William W.'
'McCamant, David'
'Gutierrez, Osvaldo'
'Neidig, Michael L.'
_publ_section_title
;
 Iron tris-mesityl: a homoleptic iron(ii) ferrate species for directed C-H
 activation.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7002
_journal_page_last               7009
_journal_paper_doi               10.1039/d5sc08832a
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H33 Fe, C21 H39 Mg O6'
_chemical_formula_sum            'C48 H72 Fe Mg O6'
_chemical_formula_weight         825.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-30
_audit_creation_method
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_audit_update_record
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.38100(10)
_cell_length_b                   15.93360(10)
_cell_length_c                   23.8962(2)
_cell_measurement_reflns_used    25883
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3130
_cell_measurement_theta_min      3.3470
_cell_volume                     4714.10(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-015 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -32.00   0.50    0.23    --  -48.05 -64.00 171.00  176
  2  ω    -59.00 -33.00   0.50    0.93    --  -86.25  95.00  45.00   52
  3  ω     90.00 137.00   0.50    0.93    --  107.75  67.00 166.00   94
  4  ω     46.00  72.00   0.50    0.93    --  107.75 -64.00 171.00   52
  5  ω    142.00 178.00   0.50    0.93    --  107.75  67.00 166.00   72
  6  ω     47.00  91.00   0.50    0.93    --  107.75 -95.00 -64.00   88
  7  ω     -3.00  22.00   0.50    0.23    --  -48.05  19.00  90.00   50
  8  ω    -62.00  18.00   0.50    0.23    --  -48.05  64.00 -52.00  160
  9  ω     -4.00  24.00   0.50    0.23    --  -48.05  19.00  60.00   56
 10  ω     -4.00  21.00   0.50    0.23    --  -48.05  19.00-120.00   50
 11  ω     -4.00  21.00   0.50    0.23    --  -48.05  19.00 -60.00   50
 12  ω    142.00 168.00   0.50    0.93    --  107.75  15.00  90.00   52
 13  ω     99.00 137.00   0.50    0.93    --  107.75  15.00  90.00   76
 14  ω    100.00 175.00   0.50    0.93    --  107.75  61.00  90.00  150
 15  ω     41.00  67.00   0.50    0.93    --  107.75 -94.00 150.00   52
 16  ω     36.00 109.00   0.50    0.93    --  107.75-125.00 -60.00  146
 17  ω     70.00  96.00   0.50    0.93    --  107.75 -94.00 150.00   52
 18  ω     47.00 130.00   0.50    0.93    --  107.75 -77.00  60.00  166
 19  ω     44.00  78.00   0.50    0.93    --  107.75 -61.00-180.00   68
 20  ω     61.00 107.00   0.50    0.93    --  107.75-125.00  60.00   92
 21  ω    113.00 151.00   0.50    0.93    --  107.75  30.00-120.00   76
 22  ω     41.00  80.00   0.50    0.93    --  107.75 -61.00 -60.00   78
 23  ω     39.00  64.00   0.50    0.93    --  107.75 -61.00  30.00   50
 24  ω    109.00 148.00   0.50    0.93    --  107.75  95.00  45.00   78
 25  ω     39.00  94.00   0.50    0.93    --  107.75 -94.00-180.00  110
 26  ω     38.00  64.00   0.50    0.93    --  107.75-125.00 -90.00   52
 27  ω     38.00  73.00   0.50    0.93    --  107.75 -61.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154606000
_diffrn_orient_matrix_UB_12      0.0887993000
_diffrn_orient_matrix_UB_13      -0.0242731000
_diffrn_orient_matrix_UB_21      0.0937601000
_diffrn_orient_matrix_UB_22      -0.0153979000
_diffrn_orient_matrix_UB_23      -0.0411181000
_diffrn_orient_matrix_UB_31      -0.0803829000
_diffrn_orient_matrix_UB_32      -0.0351134000
_diffrn_orient_matrix_UB_33      -0.0432535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38695
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         78.369
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0090(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+1.0618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                9541
_reflns_number_total             9906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08832a2.cif
_cod_data_source_block           neisc83
_cod_depositor_comments
'Adding full bibliography for 1576451--1576463.cif.'
_cod_database_code               1576463
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.642
_shelx_estimated_absorpt_t_min   0.410
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30(H30)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C)
;
_olex2_submission_original_sample_id neisc83
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.591
_oxdiff_exptl_absorpt_empirical_full_min 0.600
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52298(3) 0.45990(2) 0.38523(2) 0.01735(8) Uani 1 1 d . . . . .
C1 C 0.52768(17) 0.42832(14) 0.30092(8) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.52784(17) 0.49042(14) 0.25883(9) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.53978(17) 0.46960(16) 0.20226(9) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.538622 0.512896 0.174939 0.029 Uiso 1 1 calc R U . . .
C4 C 0.55329(17) 0.38687(16) 0.18528(10) 0.0240(5) Uani 1 1 d . . . . .
C5 C 0.55068(17) 0.32465(15) 0.22611(10) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.557743 0.267518 0.215351 0.028 Uiso 1 1 calc R U . . .
C6 C 0.53788(18) 0.34462(14) 0.28260(9) 0.0223(4) Uani 1 1 d . . . . .
C7 C 0.5218(2) 0.58201(14) 0.27514(9) 0.0245(4) Uani 1 1 d . . . . .
H7A H 0.466586 0.589466 0.304089 0.037 Uiso 1 1 calc R U . . .
H7B H 0.502951 0.615683 0.242247 0.037 Uiso 1 1 calc R U . . .
H7C H 0.592046 0.600222 0.289658 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5741(2) 0.36499(18) 0.12474(10) 0.0314(5) Uani 1 1 d . . . . .
H8A H 0.510016 0.337702 0.108953 0.047 Uiso 1 1 calc R U . . .
H8B H 0.635888 0.326746 0.122313 0.047 Uiso 1 1 calc R U . . .
H8C H 0.589805 0.416323 0.103673 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5377(2) 0.27413(16) 0.32538(10) 0.0337(6) Uani 1 1 d . . . . .
H9A H 0.577765 0.291873 0.358719 0.051 Uiso 1 1 calc R U . . .
H9B H 0.572185 0.224334 0.309236 0.051 Uiso 1 1 calc R U . . .
H9C H 0.463139 0.260712 0.335780 0.051 Uiso 1 1 calc R U . . .
C10 C 0.38561(17) 0.51491(13) 0.41940(9) 0.0179(4) Uani 1 1 d . . . . .
C11 C 0.38785(17) 0.59685(14) 0.44178(8) 0.0191(4) Uani 1 1 d . . . . .
C12 C 0.29614(19) 0.63329(15) 0.46612(9) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.300520 0.688467 0.481019 0.028 Uiso 1 1 calc R U . . .
C13 C 0.19905(19) 0.58998(16) 0.46879(9) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.19452(18) 0.50960(15) 0.44636(9) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.128389 0.479393 0.447356 0.028 Uiso 1 1 calc R U . . .
C15 C 0.28577(18) 0.47244(14) 0.42235(9) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.49066(19) 0.64826(14) 0.43847(10) 0.0253(5) Uani 1 1 d . . . . .
H16A H 0.551957 0.613954 0.450727 0.038 Uiso 1 1 calc R U . . .
H16B H 0.484179 0.697548 0.462768 0.038 Uiso 1 1 calc R U . . .
H16C H 0.502331 0.666506 0.399775 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0997(2) 0.6297(2) 0.49447(11) 0.0348(6) Uani 1 1 d . . . . .
H17A H 0.120946 0.678880 0.516492 0.052 Uiso 1 1 calc R U . . .
H17B H 0.063674 0.588910 0.518854 0.052 Uiso 1 1 calc R U . . .
H17C H 0.050004 0.647026 0.464695 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2755(2) 0.38441(15) 0.39878(10) 0.0272(5) Uani 1 1 d . . . . .
H18A H 0.304796 0.383132 0.360680 0.041 Uiso 1 1 calc R U . . .
H18B H 0.199241 0.368064 0.398004 0.041 Uiso 1 1 calc R U . . .
H18C H 0.315945 0.345170 0.422413 0.041 Uiso 1 1 calc R U . . .
C19 C 0.65798(17) 0.43744(13) 0.43481(9) 0.0184(4) Uani 1 1 d . . . . .
C20 C 0.75697(18) 0.47986(14) 0.42685(9) 0.0211(4) Uani 1 1 d . . . . .
C21 C 0.84617(18) 0.46447(16) 0.46099(9) 0.0235(4) Uani 1 1 d . . . . .
H21 H 0.911376 0.494316 0.454443 0.028 Uiso 1 1 calc R U . . .
C22 C 0.84184(19) 0.40637(15) 0.50446(10) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.74593(19) 0.36311(14) 0.51257(9) 0.0227(4) Uani 1 1 d . . . . .
H23 H 0.741438 0.322453 0.541556 0.027 Uiso 1 1 calc R U . . .
C24 C 0.65530(18) 0.37833(14) 0.47870(9) 0.0202(4) Uani 1 1 d . . . . .
C25 C 0.76732(19) 0.54449(16) 0.38074(10) 0.0281(5) Uani 1 1 d . . . . .
H25A H 0.743754 0.519868 0.345196 0.042 Uiso 1 1 calc R U . . .
H25B H 0.842847 0.562271 0.377594 0.042 Uiso 1 1 calc R U . . .
H25C H 0.722053 0.593173 0.389575 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9389(2) 0.39148(18) 0.54149(12) 0.0352(6) Uani 1 1 d . . . . .
H26A H 1.001780 0.378222 0.518208 0.053 Uiso 1 1 calc R U . . .
H26B H 0.924148 0.344445 0.566786 0.053 Uiso 1 1 calc R U . . .
H26C H 0.953673 0.442101 0.563479 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5535(2) 0.32878(15) 0.48997(10) 0.0259(5) Uani 1 1 d . . . . .
H27A H 0.491507 0.366963 0.490982 0.039 Uiso 1 1 calc R U . . .
H27B H 0.560006 0.299961 0.526046 0.039 Uiso 1 1 calc R U . . .
H27C H 0.543064 0.287270 0.460195 0.039 Uiso 1 1 calc R U . . .
Mg1 Mg 0.42108(5) 0.50211(4) 0.68015(3) 0.01624(14) Uani 1 1 d . . . . .
O1 O 0.50971(12) 0.57980(10) 0.72816(6) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.54639(12) 0.42271(10) 0.67777(6) 0.0212(3) Uani 1 1 d . . . . .
O3 O 0.47179(12) 0.55975(9) 0.60536(6) 0.0189(3) Uani 1 1 d . . . . .
O4 O 0.33159(14) 0.41456(10) 0.63357(7) 0.0246(3) Uani 1 1 d . . . . .
O5 O 0.29340(12) 0.58774(11) 0.68073(6) 0.0231(3) Uani 1 1 d . . . . .
O6 O 0.36073(12) 0.44842(11) 0.75406(6) 0.0246(3) Uani 1 1 d . . . . .
C28 C 0.6525(2) 0.63723(17) 0.78110(12) 0.0322(5) Uani 1 1 d . . . . .
H28A H 0.627954 0.692729 0.768819 0.048 Uiso 1 1 calc R U . . .
H28B H 0.731588 0.635247 0.780346 0.048 Uiso 1 1 calc R U . . .
H28C H 0.627007 0.626715 0.819290 0.048 Uiso 1 1 calc R U . . .
C29 C 0.60789(17) 0.57129(14) 0.74253(9) 0.0207(4) Uani 1 1 d . . . . .
C30 C 0.67553(17) 0.50542(16) 0.72556(9) 0.0230(4) Uani 1 1 d . . . . .
H30 H 0.749188 0.507868 0.736572 0.028 Uiso 1 1 calc R U . . .
C31 C 0.64273(17) 0.43642(15) 0.69366(9) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.7258(2) 0.37340(17) 0.67465(10) 0.0304(5) Uani 1 1 d . . . . .
H32A H 0.696202 0.316608 0.678358 0.046 Uiso 1 1 calc R U . . .
H32B H 0.790719 0.378588 0.697824 0.046 Uiso 1 1 calc R U . . .
H32C H 0.744323 0.384009 0.635421 0.046 Uiso 1 1 calc R U . . .
C33 C 0.50012(18) 0.64734(13) 0.60216(9) 0.0224(4) Uani 1 1 d . . . . .
H33A H 0.479260 0.676985 0.636927 0.027 Uiso 1 1 calc R U . . .
H33B H 0.463651 0.674532 0.570053 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6229(2) 0.64854(16) 0.59444(11) 0.0293(5) Uani 1 1 d . . . . .
H34A H 0.659972 0.656563 0.630759 0.035 Uiso 1 1 calc R U . . .
H34B H 0.644832 0.694052 0.568636 0.035 Uiso 1 1 calc R U . . .
C35 C 0.64955(19) 0.56190(15) 0.56946(10) 0.0252(5) Uani 1 1 d . . . . .
H35A H 0.682989 0.567758 0.532027 0.030 Uiso 1 1 calc R U . . .
H35B H 0.699586 0.530565 0.594110 0.030 Uiso 1 1 calc R U . . .
C36 C 0.54082(17) 0.51731(14) 0.56538(9) 0.0210(4) Uani 1 1 d . . . . .
H36A H 0.510929 0.521987 0.527083 0.025 Uiso 1 1 calc R U . . .
H36B H 0.548280 0.457150 0.575002 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3381(2) 0.32623(16) 0.64736(11) 0.0334(6) Uani 1 1 d . . . . .
H37A H 0.283321 0.311344 0.675863 0.040 Uiso 1 1 calc R U . . .
H37B H 0.410566 0.312189 0.662157 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3172(2) 0.28036(16) 0.59408(11) 0.0306(5) Uani 1 1 d . . . . .
H38A H 0.284813 0.224602 0.601302 0.037 Uiso 1 1 calc R U . . .
H38B H 0.384547 0.273056 0.572266 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2390(2) 0.33716(17) 0.56413(11) 0.0344(6) Uani 1 1 d . . . . .
H39A H 0.163828 0.325672 0.575938 0.041 Uiso 1 1 calc R U . . .
H39B H 0.244467 0.329983 0.523070 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2735(2) 0.42432(16) 0.58140(10) 0.0277(5) Uani 1 1 d . . . . .
H40A H 0.320731 0.449599 0.552529 0.033 Uiso 1 1 calc R U . . .
H40B H 0.209680 0.460904 0.586664 0.033 Uiso 1 1 calc R U . . .
C41 C 0.23119(18) 0.62144(15) 0.63499(10) 0.0244(5) Uani 1 1 d . . . . .
H41A H 0.158993 0.594842 0.633390 0.029 Uiso 1 1 calc R U . . .
H41B H 0.268551 0.611780 0.598936 0.029 Uiso 1 1 calc R U . . .
C42 C 0.2211(2) 0.71563(17) 0.64693(12) 0.0341(6) Uani 1 1 d . . . . .
H42A H 0.270765 0.748299 0.622878 0.041 Uiso 1 1 calc R U . . .
H42B H 0.146236 0.735223 0.640363 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2518(2) 0.72459(19) 0.70864(13) 0.0404(6) Uani 1 1 d . . . . .
H43A H 0.321744 0.754037 0.712719 0.049 Uiso 1 1 calc R U . . .
H43B H 0.195696 0.756045 0.729434 0.049 Uiso 1 1 calc R U . . .
C44 C 0.2598(2) 0.63479(18) 0.72965(11) 0.0316(5) Uani 1 1 d . . . . .
H44A H 0.313788 0.630052 0.760044 0.038 Uiso 1 1 calc R U . . .
H44B H 0.189081 0.614690 0.743613 0.038 Uiso 1 1 calc R U . . .
C45 C 0.25269(19) 0.42714(18) 0.77180(11) 0.0300(5) Uani 1 1 d . . . . .
H45A H 0.206254 0.414533 0.739137 0.036 Uiso 1 1 calc R U . . .
H45B H 0.219989 0.473873 0.793214 0.036 Uiso 1 1 calc R U . . .
C46 C 0.2661(2) 0.34942(16) 0.80881(11) 0.0281(5) Uani 1 1 d . . . . .
H46A H 0.243742 0.298101 0.788516 0.034 Uiso 1 1 calc R U . . .
H46B H 0.222307 0.354552 0.843311 0.034 Uiso 1 1 calc R U . . .
C47 C 0.3872(2) 0.34661(16) 0.82281(11) 0.0286(5) Uani 1 1 d . . . . .
H47A H 0.398790 0.341280 0.863649 0.034 Uiso 1 1 calc R U . . .
H47B H 0.423020 0.299089 0.803636 0.034 Uiso 1 1 calc R U . . .
C48 C 0.42937(19) 0.42987(16) 0.80136(9) 0.0261(5) Uani 1 1 d . . . . .
H48A H 0.423245 0.473956 0.830381 0.031 Uiso 1 1 calc R U . . .
H48B H 0.505850 0.425105 0.789686 0.031 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C10 120.37(8) . . ?
C1 Fe1 C19 119.22(8) . . ?
C19 Fe1 C10 120.40(8) . . ?
C2 C1 Fe1 121.44(16) . . ?
C6 C1 Fe1 122.21(16) . . ?
C6 C1 C2 116.23(19) . . ?
C1 C2 C7 119.52(19) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 C7 118.9(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C8 121.3(2) . . ?
C5 C4 C8 120.8(2) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C9 119.4(2) . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 C9 118.8(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Fe1 121.50(16) . . ?
C15 C10 Fe1 122.26(16) . . ?
C15 C10 C11 116.23(19) . . ?
C10 C11 C16 119.78(19) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 C16 118.6(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 C17 121.0(2) . . ?
C14 C13 C17 120.6(2) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C18 119.9(2) . . ?
C14 C15 C10 121.7(2) . . ?
C14 C15 C18 118.4(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Fe1 122.56(16) . . ?
C24 C19 Fe1 121.31(16) . . ?
C24 C19 C20 116.12(19) . . ?
C19 C20 C25 119.8(2) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 C25 118.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C26 120.7(2) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 C26 121.4(2) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C27 120.1(2) . . ?
C23 C24 C19 121.7(2) . . ?
C23 C24 C27 118.2(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 Mg1 O3 93.03(7) . . ?
O1 Mg1 O4 176.23(7) . . ?
O1 Mg1 O5 90.41(7) . . ?
O1 Mg1 O6 88.01(7) . . ?
O2 Mg1 O1 88.99(7) . . ?
O2 Mg1 O3 91.17(7) . . ?
O2 Mg1 O4 88.51(7) . . ?
O2 Mg1 O5 177.97(8) . . ?
O2 Mg1 O6 92.42(7) . . ?
O4 Mg1 O3 89.84(6) . . ?
O5 Mg1 O3 86.92(7) . . ?
O5 Mg1 O4 92.18(7) . . ?
O5 Mg1 O6 89.50(7) . . ?
O6 Mg1 O3 176.28(7) . . ?
O6 Mg1 O4 89.28(7) . . ?
C29 O1 Mg1 127.59(15) . . ?
C31 O2 Mg1 127.60(15) . . ?
C33 O3 Mg1 122.70(12) . . ?
C33 O3 C36 105.87(15) . . ?
C36 O3 Mg1 122.13(12) . . ?
C37 O4 Mg1 119.71(13) . . ?
C40 O4 Mg1 130.32(14) . . ?
C40 O4 C37 109.16(17) . . ?
C41 O5 Mg1 130.03(14) . . ?
C41 O5 C44 105.40(17) . . ?
C44 O5 Mg1 124.09(14) . . ?
C45 O6 Mg1 132.26(14) . . ?
C45 O6 C48 105.50(17) . . ?
C48 O6 Mg1 122.14(13) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O1 C29 C28 116.3(2) . . ?
O1 C29 C30 125.0(2) . . ?
C30 C29 C28 118.8(2) . . ?
C29 C30 H30 117.5 . . ?
C31 C30 C29 124.9(2) . . ?
C31 C30 H30 117.5 . . ?
O2 C31 C30 124.8(2) . . ?
O2 C31 C32 115.8(2) . . ?
C30 C31 C32 119.3(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 H33A 110.7 . . ?
O3 C33 H33B 110.7 . . ?
O3 C33 C34 105.07(17) . . ?
H33A C33 H33B 108.8 . . ?
C34 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C33 C34 C35 104.38(19) . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C34 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 C34 104.67(18) . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
O3 C36 C35 105.13(17) . . ?
O3 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O4 C37 H37A 110.6 . . ?
O4 C37 H37B 110.6 . . ?
O4 C37 C38 105.8(2) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C37 C38 H38A 111.2 . . ?
C37 C38 H38B 111.2 . . ?
C37 C38 C39 102.9(2) . . ?
H38A C38 H38B 109.1 . . ?
C39 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C38 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
C38 C39 C40 103.9(2) . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
O4 C40 C39 106.08(19) . . ?
O4 C40 H40A 110.5 . . ?
O4 C40 H40B 110.5 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O5 C41 H41A 110.6 . . ?
O5 C41 H41B 110.6 . . ?
O5 C41 C42 105.52(19) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.5(2) . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C44 C43 C42 104.3(2) . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
O5 C44 C43 103.8(2) . . ?
O5 C44 H44A 111.0 . . ?
O5 C44 H44B 111.0 . . ?
C43 C44 H44A 111.0 . . ?
C43 C44 H44B 111.0 . . ?
H44A C44 H44B 109.0 . . ?
O6 C45 H45A 110.7 . . ?
O6 C45 H45B 110.7 . . ?
O6 C45 C46 105.03(19) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C45 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C45 C46 C47 104.77(19) . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C46 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C48 C47 C46 103.7(2) . . ?
C48 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
O6 C48 C47 103.95(19) . . ?
O6 C48 H48A 111.0 . . ?
O6 C48 H48B 111.0 . . ?
C47 C48 H48A 111.0 . . ?
C47 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.077(2) . ?
Fe1 C10 2.080(2) . ?
Fe1 C19 2.080(2) . ?
C1 C2 1.411(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.512(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 C5 1.391(4) . ?
C4 C8 1.510(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C9 1.519(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.411(3) . ?
C10 C15 1.411(3) . ?
C11 C12 1.402(3) . ?
C11 C16 1.516(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 C14 1.390(4) . ?
C13 C17 1.514(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(3) . ?
C15 C18 1.517(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.412(3) . ?
C19 C24 1.410(3) . ?
C20 C21 1.395(3) . ?
C20 C25 1.514(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 C23 1.387(4) . ?
C22 C26 1.511(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.405(3) . ?
C24 C27 1.511(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Mg1 O1 2.0131(16) . ?
Mg1 O2 2.0028(16) . ?
Mg1 O3 2.1053(16) . ?
Mg1 O4 2.1006(17) . ?
Mg1 O5 2.0882(16) . ?
Mg1 O6 2.0998(17) . ?
O1 C29 1.270(3) . ?
O2 C31 1.271(3) . ?
O3 C33 1.441(2) . ?
O3 C36 1.449(2) . ?
O4 C37 1.448(3) . ?
O4 C40 1.447(3) . ?
O5 C41 1.441(3) . ?
O5 C44 1.450(3) . ?
O6 C45 1.444(3) . ?
O6 C48 1.445(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.503(3) . ?
C29 C30 1.403(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(3) . ?
C31 C32 1.507(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.531(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.540(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.525(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.491(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.506(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.510(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.533(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.530(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.520(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.531(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.537(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.515(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 C3 174.77(16) . . . . ?
Fe1 C1 C2 C7 -1.5(3) . . . . ?
Fe1 C1 C6 C5 -174.17(16) . . . . ?
Fe1 C1 C6 C9 4.3(3) . . . . ?
Fe1 C10 C11 C12 -178.34(16) . . . . ?
Fe1 C10 C11 C16 3.1(3) . . . . ?
Fe1 C10 C15 C14 178.80(16) . . . . ?
Fe1 C10 C15 C18 -1.6(3) . . . . ?
Fe1 C19 C20 C21 179.29(16) . . . . ?
Fe1 C19 C20 C25 0.0(3) . . . . ?
Fe1 C19 C24 C23 -179.65(16) . . . . ?
Fe1 C19 C24 C27 1.0(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
C2 C1 C6 C9 -179.6(2) . . . . ?
C2 C3 C4 C5 2.3(3) . . . . ?
C2 C3 C4 C8 -175.6(2) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C9 -178.9(2) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C6 C1 C2 C7 -177.5(2) . . . . ?
C7 C2 C3 C4 175.5(2) . . . . ?
C8 C4 C5 C6 176.2(2) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C10 C15 C14 -0.3(3) . . . . ?
C11 C10 C15 C18 179.37(19) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C11 C12 C13 C17 -179.3(2) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C14 C15 C10 -0.6(3) . . . . ?
C13 C14 C15 C18 179.8(2) . . . . ?
C15 C10 C11 C12 0.7(3) . . . . ?
C15 C10 C11 C16 -177.77(19) . . . . ?
C16 C11 C12 C13 178.1(2) . . . . ?
C17 C13 C14 C15 179.8(2) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
C20 C19 C24 C27 -179.08(19) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C20 C21 C22 C26 -179.1(2) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C22 C23 C24 C27 180.0(2) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C24 C19 C20 C25 -179.9(2) . . . . ?
C25 C20 C21 C22 179.4(2) . . . . ?
C26 C22 C23 C24 178.8(2) . . . . ?
Mg1 O1 C29 C28 -177.18(16) . . . . ?
Mg1 O1 C29 C30 2.2(3) . . . . ?
Mg1 O2 C31 C30 12.4(3) . . . . ?
Mg1 O2 C31 C32 -166.02(15) . . . . ?
Mg1 O3 C33 C34 108.90(17) . . . . ?
Mg1 O3 C36 C35 -109.55(17) . . . . ?
Mg1 O4 C37 C38 -151.53(17) . . . . ?
Mg1 O4 C40 C39 171.88(17) . . . . ?
Mg1 O5 C41 C42 -136.01(18) . . . . ?
Mg1 O5 C44 C43 131.08(18) . . . . ?
Mg1 O6 C45 C46 147.45(17) . . . . ?
Mg1 O6 C48 C47 -140.68(16) . . . . ?
O1 C29 C30 C31 -4.8(4) . . . . ?
O3 C33 C34 C35 23.2(2) . . . . ?
O4 C37 C38 C39 -32.8(3) . . . . ?
O5 C41 C42 C43 -16.1(3) . . . . ?
O6 C45 C46 C47 15.6(3) . . . . ?
C28 C29 C30 C31 174.5(2) . . . . ?
C29 C30 C31 O2 -3.0(4) . . . . ?
C29 C30 C31 C32 175.4(2) . . . . ?
C33 O3 C36 C35 37.8(2) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C34 C35 C36 O3 -21.9(2) . . . . ?
C36 O3 C33 C34 -38.2(2) . . . . ?
C37 O4 C40 C39 2.5(3) . . . . ?
C37 C38 C39 C40 33.7(3) . . . . ?
C38 C39 C40 O4 -22.8(3) . . . . ?
C40 O4 C37 C38 19.2(3) . . . . ?
C41 O5 C44 C43 -41.6(2) . . . . ?
C41 C42 C43 C44 -8.6(3) . . . . ?
C42 C43 C44 O5 30.2(3) . . . . ?
C44 O5 C41 C42 36.1(2) . . . . ?
C45 O6 C48 C47 42.6(2) . . . . ?
C45 C46 C47 C48 9.3(3) . . . . ?
C46 C47 C48 O6 -31.1(2) . . . . ?
C48 O6 C45 C46 -36.3(2) . . . . ?
